15,27-bis(2,4,6-triphenylphenyl)-22-aza-15,27-diboraoctacyclo[18.6.1.04,25.05,10.011,24.014,23.016,21.022,26]heptacosa-1(26),2,4(25),5,7,9,11(24),12,14(23),16,18,20-dodecaene

C72H45B2N — CID 171620854

IUPAC15,27-bis(2,4,6-triphenylphenyl)-22-aza-15,27-diboraoctacyclo[18.6.1.04,25.05,10.011,24.014,23.016,21.022,26]heptacosa-1(26),2,4(25),5,7,9,11(24),12,14(23),16,18,20-dodecaene
SMILESc1ccc(-c2cc(-c3ccccc3)c(B3c4cccc5c4-n4c6c3ccc3c7ccccc7c7ccc(c4c7c36)B5c3c(-c4ccccc4)cc(-c4ccccc4)cc3-c3ccccc3)c(-c3ccccc3)c2)cc1
InChIInChI=1S/C72H45B2N/c1-7-22-46(23-8-1)52-42-58(48-26-11-3-12-27-48)68(59(43-52)49-28-13-4-14-29-49)73-62-36-21-37-63-70(62)75-71-64(73)40-38-56-54-34-19-20-35-55(54)57-39-41-65(72(75)67(57)66(56)71)74(63)69-60(50-30-15-5-16-31-50)44-53(47-24-9-2-10-25-47)45-61(69)51-32-17-6-18-33-51/h1-45H
InChIKeyQIIKQTGSCKMGNX-UHFFFAOYSA-N
MW945.78 g/mol
LogP14.19
Rot. Bonds8

About 15,27-bis(2,4,6-triphenylphenyl)-22-aza-15,27-diboraoctacyclo[18.6.1.04,25.05,10.011,24.014,23.016,21.022,26]heptacosa-1(26),2,4(25),5,7,9,11(24),12,14(23),16,18,20-dodecaene

15,27-bis(2,4,6-triphenylphenyl)-22-aza-15,27-diboraoctacyclo[18.6.1.04,25.05,10.011,24.014,23.016,21.022,26]heptacosa-1(26),2,4(25),5,7,9,11(24),12,14(23),16,18,20-dodecaene (PubChem CID 171620854) has the molecular formula C72H45B2N and a molecular weight of 945.78 g/mol. Its IUPAC name is 15,27-bis(2,4,6-triphenylphenyl)-22-aza-15,27-diboraoctacyclo[18.6.1.04,25.05,10.011,24.014,23.016,21.022,26]heptacosa-1(26),2,4(25),5,7,9,11(24),12,14(23),16,18,20-dodecaene.

Molecular Properties

Compound Name15,27-bis(2,4,6-triphenylphenyl)-22-aza-15,27-diboraoctacyclo[18.6.1.04,25.05,10.011,24.014,23.016,21.022,26]heptacosa-1(26),2,4(25),5,7,9,11(24),12,14(23),16,18,20-dodecaene
PubChem CID171620854
Molecular FormulaC72H45B2N
Molecular Weight945.78 g/mol
Exact Mass945.37
IUPAC Name15,27-bis(2,4,6-triphenylphenyl)-22-aza-15,27-diboraoctacyclo[18.6.1.04,25.05,10.011,24.014,23.016,21.022,26]heptacosa-1(26),2,4(25),5,7,9,11(24),12,14(23),16,18,20-dodecaene
SMILESc1ccc(-c2cc(-c3ccccc3)c(B3c4cccc5c4-n4c6c3ccc3c7ccccc7c7ccc(c4c7c36)B5c3c(-c4ccccc4)cc(-c4ccccc4)cc3-c3ccccc3)c(-c3ccccc3)c2)cc1
InChIInChI=1S/C72H45B2N/c1-7-22-46(23-8-1)52-42-58(48-26-11-3-12-27-48)68(59(43-52)49-28-13-4-14-29-49)73-62-36-21-37-63-70(62)75-71-64(73)40-38-56-54-34-19-20-35-55(54)57-39-41-65(72(75)67(57)66(56)71)74(63)69-60(50-30-15-5-16-31-50)44-53(47-24-9-2-10-25-47)45-61(69)51-32-17-6-18-33-51/h1-45H
InChIKeyQIIKQTGSCKMGNX-UHFFFAOYSA-N
XLogP14.19
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500945.78
LogP ≤ 514.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 15,27-bis(2,4,6-triphenylphenyl)-22-aza-15,27-diboraoctacyclo[18.6.1.04,25.05,10.011,24.014,23.016,21.022,26]heptacosa-1(26),2,4(25),5,7,9,11(24),12,14(23),16,18,20-dodecaene with MolForge

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Related Compounds

8-(2,4,6-triphenylphenyl)spiro[1-aza-8-borahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene-14,9'-fluorene]
CID 156738665
CID 174333556
CID 174333556
8-(2,4,6-triphenylphenyl)spiro[1-aza-8-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-22,9'-fluorene]-14-one
CID 166591074
N,N-bis(3-tert-butylphenyl)-15,27-bis(2,4-diphenylphenyl)-22-aza-15,27-diboraoctacyclo[18.6.1.04,25.05,10.011,24.014,23.016,21.022,26]heptacosa-1(26),2,4(25),5,7,9,11(24),12,14(23),16(21),17,19-dodecaen-18-amine
CID 174333580
15,27-bis(9-phenylcarbazol-4-yl)-22-aza-15,27-diboraoctacyclo[18.6.1.04,25.05,10.011,24.014,23.016,21.022,26]heptacosa-1(26),2,4(25),5,7,9,11(24),12,14(23),16,18,20-dodecaene
CID 174333673
CID 174333741
CID 174333741
26-phenyl-13,24-diaza-1-boranonacyclo[15.13.2.12,6.07,12.014,31.018,23.024,32.025,30.013,33]tritriaconta-2(33),3,5,7,9,11,14(31),15,17(32),18,20,22,25(30),26,28-pentadecaene
CID 177271722
8,8,9,9,10,10-hexamethyl-18,30-bis(2,4,6-trimethylphenyl)-25-aza-18,30-diboranonacyclo[21.6.1.04,28.05,13.07,11.014,27.017,26.019,24.025,29]triaconta-1(29),2,4(28),5,7(11),12,14(27),15,17(26),19,21,23-dodecaene
CID 174336210
28-carbazol-9-yl-4,11,45,52-tetraphenyl-25,31-diaza-1-boratridecacyclo[28.24.1.12,6.131,50.07,12.013,18.019,24.026,55.032,37.038,43.044,49.025,57.054,56]heptapentaconta-2,4,6(57),7(12),8,10,13,15,17,19,21,23,26,28,30(55),32,34,36,38,40,42,44(49),45,47,50(56),51,53-heptacosaene
CID 172522333
48-(2,4,6-triphenylphenyl)-35-oxa-2,45-diaza-26-boratetradecacyclo[24.23.1.12,9.127,31.03,8.010,23.011,16.017,22.032,44.034,42.036,41.046,50.025,52.045,51]dopentaconta-1(50),3,5,7,9(52),10(23),11,13,15,17,19,21,24,27(51),28,30,32(44),33,36,38,40,42,46,48-tetracosaene
CID 176875854
6,15,21-tris(2,6-diphenylphenyl)-18,24-diphenyl-6,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),22(27),23,25-dodecaene
CID 170683989
14,14-dimethyl-5,11,17-tris(4-phenylphenyl)-8-(2,4,6-triphenylphenyl)-1-aza-8-borahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 156738628

Frequently Asked Questions

What is the IUPAC name of 15,27-bis(2,4,6-triphenylphenyl)-22-aza-15,27-diboraoctacyclo[18.6.1.04,25.05,10.011,24.014,23.016,21.022,26]heptacosa-1(26),2,4(25),5,7,9,11(24),12,14(23),16,18,20-dodecaene?
The IUPAC name of 15,27-bis(2,4,6-triphenylphenyl)-22-aza-15,27-diboraoctacyclo[18.6.1.04,25.05,10.011,24.014,23.016,21.022,26]heptacosa-1(26),2,4(25),5,7,9,11(24),12,14(23),16,18,20-dodecaene (CID 171620854) is 15,27-bis(2,4,6-triphenylphenyl)-22-aza-15,27-diboraoctacyclo[18.6.1.04,25.05,10.011,24.014,23.016,21.022,26]heptacosa-1(26),2,4(25),5,7,9,11(24),12,14(23),16,18,20-dodecaene.
What is the SMILES notation for 15,27-bis(2,4,6-triphenylphenyl)-22-aza-15,27-diboraoctacyclo[18.6.1.04,25.05,10.011,24.014,23.016,21.022,26]heptacosa-1(26),2,4(25),5,7,9,11(24),12,14(23),16,18,20-dodecaene?
The canonical SMILES for 15,27-bis(2,4,6-triphenylphenyl)-22-aza-15,27-diboraoctacyclo[18.6.1.04,25.05,10.011,24.014,23.016,21.022,26]heptacosa-1(26),2,4(25),5,7,9,11(24),12,14(23),16,18,20-dodecaene is c1ccc(-c2cc(-c3ccccc3)c(B3c4cccc5c4-n4c6c3ccc3c7ccccc7c7ccc(c4c7c36)B5c3c(-c4ccccc4)cc(-c4ccccc4)cc3-c3ccccc3)c(-c3ccccc3)c2)cc1.
What is the InChIKey of 15,27-bis(2,4,6-triphenylphenyl)-22-aza-15,27-diboraoctacyclo[18.6.1.04,25.05,10.011,24.014,23.016,21.022,26]heptacosa-1(26),2,4(25),5,7,9,11(24),12,14(23),16,18,20-dodecaene?
The InChIKey is QIIKQTGSCKMGNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H45B2N/c1-7-22-46(23-8-1)52-42-58(48-26-11-3-12-27-48)68(59(43-52)49-28-13-4-14-29-49)73-62-36-21-37-63-70(62)75-71-64(73)40-38-56-54-34-19-20-35-55(54)57-39-41-65(72(75)67(57)66(56)71)74(63)69-60(50-30-15-5-16-31-50)44-53(47-24-9-2-10-25-47)45-61(69)51-32-17-6-18-33-51/h1-45H.
What are the key properties of 15,27-bis(2,4,6-triphenylphenyl)-22-aza-15,27-diboraoctacyclo[18.6.1.04,25.05,10.011,24.014,23.016,21.022,26]heptacosa-1(26),2,4(25),5,7,9,11(24),12,14(23),16,18,20-dodecaene?
15,27-bis(2,4,6-triphenylphenyl)-22-aza-15,27-diboraoctacyclo[18.6.1.04,25.05,10.011,24.014,23.016,21.022,26]heptacosa-1(26),2,4(25),5,7,9,11(24),12,14(23),16,18,20-dodecaene has a molecular weight of 945.78 g/mol, XLogP of 14.19, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 15,27-bis(2,4,6-triphenylphenyl)-22-aza-15,27-diboraoctacyclo[18.6.1.04,25.05,10.011,24.014,23.016,21.022,26]heptacosa-1(26),2,4(25),5,7,9,11(24),12,14(23),16,18,20-dodecaene is sourced from PubChem (CID 171620854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).